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3.11.0-beta.1

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@sunliang98 sunliang98 released this 19 Apr 03:25
· 26 commits to develop since this release
78d71c9

New Features

  • Feature: add OpenMP in XC_Functional_Libxc::v_xc_libxc() by @linpeize in #7130
  • Feature: Implement ext-WT KEDF for OFDFT by @sunliang98 in #7231
  • Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2 (Useful Information for output format update of H(R), S(R) and other matrices that based on NAO basis set) by @dyzheng in #6991
  • feat(input, kpoints): support shifted kspacing mesh with koffset and kmesh_type by @Cstandardlib in #7247

Bug Fixes

Refactoring

  • Refactor onsite_proj COMPONENTS and add dspin examples by @mohanchen in #7211
  • [Refactor] Remove redundant real2recip by @Cstandardlib in #7228
  • Toolchain: Remove redundant exporting variables by @Growl1234 in #7230
  • refactor: remove Array_Pool in favor of std::vector by @dzzz2001 in #7234
  • refactor: find scalapack automatically by @Cstandardlib in #7235
  • Update CMake to formally name the five levels of ABACUS executables (Useful Information for knowing Five Compilation Levels of ABACUS) by @mohanchen in #7236
  • Update examples and interfaces directories by @mohanchen in #7238
  • Toolchain: Enable float FFTW linking for building with MKL by @Growl1234 in #7245
  • Upload new script for drawing absorption spectra by @AsTonyshment in #7246

Tests

Documentation

Version Update

Full Changelog: v3.9.0.27...3.11.0-beta.1